1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride

C11H8ClFN2O3S — CID 168712437

IUPAC1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESN#Cc1ccc(N2CC(S(=O)(=O)Cl)CC2=O)cc1F
InChIInChI=1S/C11H8ClFN2O3S/c12-19(17,18)9-4-11(16)15(6-9)8-2-1-7(5-14)10(13)3-8/h1-3,9H,4,6H2
InChIKeyKBCKDPCEFXUVJI-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.37
Rot. Bonds2

About 1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168712437) has the molecular formula C11H8ClFN2O3S and a molecular weight of 302.71 g/mol. Its IUPAC name is 1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168712437
Molecular FormulaC11H8ClFN2O3S
Molecular Weight302.71 g/mol
Exact Mass301.99
IUPAC Name1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESN#Cc1ccc(N2CC(S(=O)(=O)Cl)CC2=O)cc1F
InChIInChI=1S/C11H8ClFN2O3S/c12-19(17,18)9-4-11(16)15(6-9)8-2-1-7(5-14)10(13)3-8/h1-3,9H,4,6H2
InChIKeyKBCKDPCEFXUVJI-UHFFFAOYSA-N
XLogP1.37
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703363
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
CID 168660667
1-(2-cyano-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712748
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714406
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-(3-chloro-4-iodophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712434
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717734
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712792
2-fluoro-4-(2-oxopyrrolidin-1-yl)benzonitrile
CID 53417042
1-(3-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711852
2-fluoro-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzonitrile
CID 115367528
1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711758

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168712437) is 1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride is N#Cc1ccc(N2CC(S(=O)(=O)Cl)CC2=O)cc1F.
What is the InChIKey of 1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is KBCKDPCEFXUVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3S/c12-19(17,18)9-4-11(16)15(6-9)8-2-1-7(5-14)10(13)3-8/h1-3,9H,4,6H2.
What are the key properties of 1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 302.71 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).